GENERAL INFO

Title: 000246552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -694.777624484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7962 0.3230 0.8574 2.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6015 -90.0808 -105.0883 2.6127 -10.8086 -2.0580

JOB |

Energies

Energy Value Units
SCF Done: -694.777612483 Eh
Zero-point correction 0.293374 Eh
Thermal correction to Energy 0.309173 Eh
Thermal correction to Enthalpy 0.310117 Eh
Thermal correction to Gibbs Free Energy 0.248418 Eh
Sum of electronic and zero-point Energies -694.484239 Eh
Sum of electronic and thermal Energies -694.468439 Eh
Sum of electronic and thermal Enthalpies -694.467495 Eh
Sum of electronic and thermal Free Energies -694.529194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7694 -0.2452 0.9352 2.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6769 -90.1578 -106.0561 3.1807 10.5880 1.1965

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